ChemSpider 2D Image | 8-tert-Butyl-4,6-dimethylchromen-2-one | C15H18O2


  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID26807

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15026124 [Beilstein]
17874-34-9 [RN]
241-827-9 [EINECS]
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl- [ACD/Index Name]
8-tert-Butyl-4,6-dimethylchromen-2-one [ACD/IUPAC Name]
T66 BOVJ E1 H1 JX1&1&1 [WLN]
Coumarin, 4,6-dimethyl-8-(1,1-dimethylethy)- [ACD/Index Name]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 351.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 146.4±25.0 °C
    Index of Refraction: 1.533
    Molar Refractivity: 67.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1505.88
    ACD/KOC (pH 5.5): 6550.29
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1505.88
    ACD/KOC (pH 7.4): 6550.29
    Polar Surface Area: 26 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 218.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.52
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  355.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  113.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
        Subcooled liquid VP: 9.96E-005 mm Hg (25 deg C, Mod-Grain method)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4.209
           log Kow used: 4.52 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7722 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.10E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.576E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.52  (KowWin est)
      Log Kaw used:  -2.897  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.417
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6828
       Biowin2 (Non-Linear Model)     :   0.9353
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5435  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5224  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5041
       Biowin6 (MITI Non-Linear Model):   0.3488
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2807
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0133 Pa (9.96E-005 mm Hg)
      Log Koa (Koawin est  ): 7.417
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000226 
           Octanol/air (Koa) model:  6.41E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00809 
           Mackay model           :  0.0178 
           Octanol/air (Koa) model:  0.000513 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.9331 E-12 cm3/molecule-sec
          Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.297 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2850
          Log Koc:  3.455 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.778 (BCF = 599.8)
           log Kow used: 4.52 (estimated)
     Volatilization from Water:
        Henry LC:  3.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      30.21  hours   (1.259 days)
        Half-Life from Model Lake :      456.8  hours   (19.03 days)
     Removal In Wastewater Treatment:
        Total removal:              57.50  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.31  percent
        Total to Air:                0.67  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0716          1.54         1000       
       Water     13.7            900          1000       
       Soil      75.4            1.8e+003     1000       
       Sediment  10.8            8.1e+003     0          
         Persistence Time: 1.14e+003 hr

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